tebuconazole_CONF56_gas

Title:	tebuconazole_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206542
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF56_gas
Cl	5.402448	2.269880	0.354469
O	-2.548527	-1.095176	1.715998
N	-1.195233	-2.438287	-0.568865
N	-0.857637	-3.056961	0.566477
N	0.589562	-3.585019	-1.053231
C	-2.338354	-0.476939	0.467081
C	-3.565438	0.479533	0.284102
C	-0.961832	0.229842	0.516521
C	-2.350408	-1.565777	-0.631783
C	-3.706122	1.389849	1.511208
C	-3.456757	1.378409	-0.951354
C	-4.863243	-0.334004	0.161917
C	-0.309675	0.741047	-0.776135
C	1.122292	1.128134	-0.525807
C	-0.321763	-2.769619	-1.525763
C	2.133258	0.170884	-0.530526
C	1.467208	2.444071	-0.239411
C	0.219098	-3.729465	0.231907
C	3.448435	0.512718	-0.261661
C	2.777538	2.804978	0.033637
C	3.763111	1.832556	0.020443
H	-0.260860	-0.476450	0.970460
H	-1.017028	1.053097	1.231367
H	-3.242571	-2.182388	-0.526989
H	-2.363460	-1.133162	-1.631715
H	-3.898456	0.824603	2.420351
H	-4.543319	2.074006	1.359917
H	-2.820948	2.004897	1.678010
H	-3.207775	0.838054	-1.866813
H	-2.723517	2.173109	-0.821616
H	-4.416472	1.867306	-1.127414
H	-4.962996	-1.062608	0.965127
H	-5.721435	0.337813	0.217476
H	-4.944786	-0.857939	-0.792536
H	-0.844913	1.599361	-1.178283
H	-0.335055	-0.020180	-1.558342
H	-1.930046	-1.834344	1.801808
H	-0.387107	-2.401666	-2.538552
H	1.898048	-0.864494	-0.751236
H	0.699872	3.209190	-0.230984
H	0.750574	-4.344809	0.940375
H	4.223425	-0.241110	-0.274330
H	3.029840	3.833526	0.251619

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.729234
O2	C6	1.409320
O2	H37	0.967601
N3	C9	1.449021
N3	C15	1.337305
N3	N4	1.336312
N4	C18	1.312843
N5	C18	1.345246
N5	C15	1.310983
C6	C7	1.566542
C6	C8	1.548159
C6	C9	1.547002
C7	C12	1.536577
C7	C10	1.534359
C7	C11	1.531712
C8	C13	1.535447
C8	H22	1.093742
C8	H23	1.091696
C9	H25	1.089583
C9	H24	1.089562
C10	H27	1.091723
C10	H28	1.090706
C10	H26	1.087675
C11	H29	1.091806
C11	H31	1.091362
C11	H30	1.089046
C12	H34	1.091851
C12	H33	1.091292
C12	H32	1.089018
C13	C14	1.504337
C13	H36	1.091769
C13	H35	1.088534
C14	C16	1.392265
C14	C17	1.390209
C15	H38	1.079537
C16	C19	1.385218
C16	H39	1.084456
C17	C20	1.386281
C17	H40	1.083643
C18	H41	1.078444
C19	C21	1.385848
C19	H42	1.081215
C20	C21	1.384606
C20	H43	1.081242

Total SCF energy

	Value	Units
Total Energy	-1322.71217420	Eh
Nuclear Repulsion	1849.36587267	Eh
Electronic Energy	-3172.07804687	Eh
One Electron Energy	-5479.94334750	Eh
Two Electron Energy	2307.86530063	Eh
Potential Energy	-2640.89230853	Eh
Kinetic Energy	1318.18013434	Eh
Virial Ratio	2.00343810
Dispersion correction	-0.024415113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.62754	41.41653	-1.21101
y	1.57148	-1.28023	0.29125
z	-1.64910	0.86983	-0.77927
μ [Debye]			3.73448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7121742	Eh
Final Single Point Energy	-1322.73658931
Nuclear Repulsion	1849.36587267	Eh
Dispersion correction	-0.024415113	Eh

Report data

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